1-((1-(4-methoxyphenyl)-1H-1,2,3-triazol-4-yl)methyl)-N,3-diphenyl-6,7-dihydro-1H-pyrazolo[4,3-c]pyridine-5(4H)-carboxamide

ID: ALA4206335

PubChem CID: 132491825

Max Phase: Preclinical

Molecular Formula: C29H27N7O2

Molecular Weight: 505.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-n2cc(Cn3nc(-c4ccccc4)c4c3CCN(C(=O)Nc3ccccc3)C4)nn2)cc1

Standard InChI:  InChI=1S/C29H27N7O2/c1-38-25-14-12-24(13-15-25)35-18-23(31-33-35)19-36-27-16-17-34(29(37)30-22-10-6-3-7-11-22)20-26(27)28(32-36)21-8-4-2-5-9-21/h2-15,18H,16-17,19-20H2,1H3,(H,30,37)

Standard InChI Key:  BZTYPMALAUYTBK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    1.8386   -4.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3014   -2.4112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5544   -3.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  7  1  0
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 32 33  1  0
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 34 35  1  0
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 34 37  1  0
 37 38  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4206335

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 505.58

Molecular Weight (Monoisotopic): 505.2226

AlogP: 4.78

#Rotatable Bonds: 6

Polar Surface Area: 90.10

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.39

CX Basic pKa: 1.65

CX LogP: 4.59

CX LogD: 4.59

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.36

Np Likeness Score: -1.94

References

1. Zhang S, Xu Z, Gao C, Ren QC, Chang L, Lv ZS, Feng LS..  (2017)  Triazole derivatives and their anti-tubercular activity.,  138  [PMID:28692915] [10.1016/j.ejmech.2017.06.051]

2. Sharma A, Agrahari AK, Rajkhowa S, Tiwari VK..  (2022)  Emerging impact of triazoles as anti-tubercular agent.,  238  [PMID:35597009] [10.1016/j.ejmech.2022.114454]

Source

Source(1):

• Scientific Literature